70542142 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 7 7 8 9 9 9 10 11 11 12 12 13 14 14 15 15 6 24 10 25 4 6 11 7 10 6 8 9 8 16 17 14 18 19 12 13 20 13 21 22 15 23 26 27 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 -1.2664 3.1868 0.6757 1.229 -1.5247 -0.703 0.387 -0.9807 -2.9916 2.6077 1.5177 3.4293 2.8854 -3.7514 -4.7006 0.7799 -1.6079 -3.1644 -3.4013 1.1513 4.4968 3.5267 -3.527 -0.787 4.1413 -5.2182 -4.9758 2.0852 -2.0055 0.6863 -0.6157 -0.2741 0.84 -1.7257 -1.5544 -0.1155 -0.7694 1.7962 0.3445 1.6249 0.2283 -0.5451 -2.7397 -2.4322 0.6713 -1.0268 2.8181 0.229 2.4916 1.176 2.6892 -1.9075 -0.2329 -1.4962 0.3586 -0.2122 0.0951 0.0532 0.4876 0.3131 0.2307 0.4465 0.7199 -0.165 -0.0826 -0.3395 -0.2983 -0.534 -1.073 0.2037 0.5783 1.4656 1.1756 -0.0436 -0.5075 -0.4304 -1.0174 -0.2299 -0.3708 -1.9735 -0.6309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434633E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.5873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18261957461038667937 10967382 1 18410299133288643616 11206711 2 18263371286978839885 11471102 20 18408885148323821238 11543360 7 16128100060541527689 12730499 353 17967527936194540079 13380535 76 18337955692044932874 13571099 22 18409168817918095783 13897977 150 18338523065508675009 14251717 144 18411978065979886727 14576447 43 18058437880628976703 14617773 55 17916884425453883305 14897335 6 18339359781135962890 14911166 2 18408889542075475582 14993402 34 18131351938131676799 15219456 202 18187933918946300395 16945 1 18338811094958829296 18186145 218 17967532355119600331 19422 9 18060140925303081111 200 152 18202280299304784709 20201158 50 18409452500523807882 20645477 70 18409729551906178487 21029758 11 18341612586162062016 21501502 16 18340495443414116960 21501925 9 18337666426287587354 221490 88 18122061172689430355 231179 274 17458332066123921085 2334 1 17978518864013997402 23402539 116 18343014454559730356 23402655 69 18412539908237953757 23493267 7 17386005096053469073 23559900 14 18410857689996949282 25 1 18261107478689737359 2748010 2 18050580830286337186 3286 77 17274813628077145482 528886 8 18338516447053599882 57005193 9 18410288146946923226 581208 293 18413105086873174056 69090 78 18341610446978211159 7364860 26 18342462543416019154 77492 1 17775294858731587953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 6.75 1.98 0.81 4.87 0 -0.05 0.22 -2.19 -1.26 0.09 0.54 0.02 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 645.67 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.29 15 -0.3 16 0.15 17 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.45 26 0.15 27 0.15 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 15 hydrophobe 1 2 donor 6 3 4 10 11 12 13 rings 6 3 4 5 6 7 8 rings 15 0 0 0 0 0 0 0 1 37